USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -149:sc= -0.313 (180deg=-0.9) USER MOD Single : A 2 SER OG : rot 54:sc= -0.465 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.00073) USER MOD Single : A 11 SER OG : rot -72:sc= 1.31 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.26 USER MOD Single : A 13 GLN : amide:sc= -0.242 K(o=-0.24,f=-2.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.18) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.742 -0.011 0.101 1.00 1.00 N ATOM 2 CA VAL A 1 1.533 -0.279 -1.133 1.00 1.00 C ATOM 3 C VAL A 1 3.029 -0.079 -0.847 1.00 1.00 C ATOM 4 O VAL A 1 3.407 0.673 0.019 1.00 1.00 O ATOM 5 CB VAL A 1 1.093 0.666 -2.261 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.427 0.692 -2.362 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.607 2.083 -1.983 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.111 -0.605 0.102 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.319 -0.232 0.938 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.466 0.991 0.125 1.00 1.00 H new ATOM 0 HA VAL A 1 1.359 -1.309 -1.445 1.00 1.00 H new ATOM 0 HB VAL A 1 1.509 0.305 -3.201 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.727 1.365 -3.165 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.795 -0.312 -2.574 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.848 1.041 -1.419 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.292 2.749 -2.787 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.200 2.439 -1.036 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.696 2.071 -1.928 1.00 1.00 H new ATOM 19 N SER A 2 3.879 -0.751 -1.588 1.00 1.00 N ATOM 20 CA SER A 2 5.350 -0.602 -1.376 1.00 1.00 C ATOM 21 C SER A 2 5.827 0.707 -1.989 1.00 1.00 C ATOM 22 O SER A 2 5.302 1.168 -2.988 1.00 1.00 O ATOM 23 CB SER A 2 6.099 -1.762 -2.044 1.00 1.00 C ATOM 24 OG SER A 2 7.433 -1.354 -2.367 1.00 1.00 O ATOM 0 H SER A 2 3.614 -1.397 -2.332 1.00 1.00 H new ATOM 0 HA SER A 2 5.550 -0.606 -0.305 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.124 -2.624 -1.377 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.575 -2.073 -2.948 1.00 1.00 H new ATOM 0 HG SER A 2 7.871 -1.002 -1.564 1.00 1.00 H new ATOM 30 N CYS A 3 6.848 1.287 -1.414 1.00 1.00 N ATOM 31 CA CYS A 3 7.404 2.541 -1.966 1.00 1.00 C ATOM 32 C CYS A 3 8.846 2.291 -2.419 1.00 1.00 C ATOM 33 O CYS A 3 9.671 3.189 -2.435 1.00 1.00 O ATOM 34 CB CYS A 3 7.344 3.649 -0.908 1.00 1.00 C ATOM 35 SG CYS A 3 5.614 4.089 -0.604 1.00 1.00 S ATOM 0 H CYS A 3 7.319 0.937 -0.580 1.00 1.00 H new ATOM 0 HA CYS A 3 6.815 2.864 -2.825 1.00 1.00 H new ATOM 0 HB2 CYS A 3 7.814 3.312 0.016 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.900 4.523 -1.248 1.00 1.00 H new ATOM 40 N GLU A 4 9.146 1.069 -2.806 1.00 1.00 N ATOM 41 CA GLU A 4 10.517 0.739 -3.283 1.00 1.00 C ATOM 42 C GLU A 4 10.438 -0.097 -4.566 1.00 1.00 C ATOM 43 O GLU A 4 11.170 0.135 -5.511 1.00 1.00 O ATOM 44 CB GLU A 4 11.305 -0.001 -2.191 1.00 1.00 C ATOM 45 CG GLU A 4 10.493 -1.177 -1.638 1.00 1.00 C ATOM 46 CD GLU A 4 11.389 -2.416 -1.536 1.00 1.00 C ATOM 47 OE1 GLU A 4 11.612 -3.049 -2.557 1.00 1.00 O ATOM 48 OE2 GLU A 4 11.836 -2.713 -0.440 1.00 1.00 O ATOM 0 H GLU A 4 8.491 0.287 -2.809 1.00 1.00 H new ATOM 0 HA GLU A 4 11.046 1.665 -3.507 1.00 1.00 H new ATOM 0 HB2 GLU A 4 12.248 -0.364 -2.599 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.552 0.688 -1.384 1.00 1.00 H new ATOM 0 HG2 GLU A 4 10.090 -0.925 -0.657 1.00 1.00 H new ATOM 0 HG3 GLU A 4 9.643 -1.383 -2.288 1.00 1.00 H new ATOM 55 N ASP A 5 9.541 -1.057 -4.623 1.00 1.00 N ATOM 56 CA ASP A 5 9.400 -1.895 -5.853 1.00 1.00 C ATOM 57 C ASP A 5 8.717 -1.069 -6.948 1.00 1.00 C ATOM 58 O ASP A 5 9.104 -1.114 -8.101 1.00 1.00 O ATOM 59 CB ASP A 5 8.548 -3.135 -5.540 1.00 1.00 C ATOM 60 CG ASP A 5 9.232 -3.972 -4.455 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.178 -4.674 -4.780 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.799 -3.896 -3.315 1.00 1.00 O ATOM 0 H ASP A 5 8.900 -1.294 -3.866 1.00 1.00 H new ATOM 0 HA ASP A 5 10.386 -2.213 -6.192 1.00 1.00 H new ATOM 0 HB2 ASP A 5 7.556 -2.831 -5.207 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.413 -3.732 -6.442 1.00 1.00 H new ATOM 67 N CYS A 6 7.711 -0.299 -6.583 1.00 1.00 N ATOM 68 CA CYS A 6 6.997 0.548 -7.583 1.00 1.00 C ATOM 69 C CYS A 6 7.997 1.506 -8.263 1.00 1.00 C ATOM 70 O CYS A 6 8.046 1.557 -9.478 1.00 1.00 O ATOM 71 CB CYS A 6 5.894 1.350 -6.882 1.00 1.00 C ATOM 72 SG CYS A 6 5.415 2.760 -7.911 1.00 1.00 S ATOM 0 H CYS A 6 7.358 -0.226 -5.629 1.00 1.00 H new ATOM 0 HA CYS A 6 6.546 -0.090 -8.343 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.029 0.712 -6.697 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.246 1.699 -5.911 1.00 1.00 H new ATOM 77 N PRO A 7 8.778 2.222 -7.469 1.00 1.00 N ATOM 78 CA PRO A 7 9.790 3.160 -7.999 1.00 1.00 C ATOM 79 C PRO A 7 10.964 2.394 -8.625 1.00 1.00 C ATOM 80 O PRO A 7 11.565 2.858 -9.578 1.00 1.00 O ATOM 81 CB PRO A 7 10.224 3.971 -6.774 1.00 1.00 C ATOM 82 CG PRO A 7 9.859 3.120 -5.541 1.00 1.00 C ATOM 83 CD PRO A 7 8.735 2.166 -5.988 1.00 1.00 C ATOM 0 HA PRO A 7 9.405 3.800 -8.793 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.294 4.176 -6.802 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.716 4.935 -6.746 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.724 2.561 -5.185 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.527 3.752 -4.717 1.00 1.00 H new ATOM 0 HD2 PRO A 7 8.904 1.153 -5.623 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.766 2.486 -5.605 1.00 1.00 H new ATOM 91 N GLU A 8 11.282 1.218 -8.120 1.00 1.00 N ATOM 92 CA GLU A 8 12.399 0.421 -8.722 1.00 1.00 C ATOM 93 C GLU A 8 12.044 0.118 -10.177 1.00 1.00 C ATOM 94 O GLU A 8 12.796 0.414 -11.092 1.00 1.00 O ATOM 95 CB GLU A 8 12.585 -0.884 -7.952 1.00 1.00 C ATOM 96 CG GLU A 8 13.676 -0.712 -6.890 1.00 1.00 C ATOM 97 CD GLU A 8 13.738 -1.966 -6.010 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.005 -2.021 -5.036 1.00 1.00 O ATOM 99 OE2 GLU A 8 14.518 -2.850 -6.324 1.00 1.00 O ATOM 0 H GLU A 8 10.818 0.782 -7.323 1.00 1.00 H new ATOM 0 HA GLU A 8 13.329 0.987 -8.672 1.00 1.00 H new ATOM 0 HB2 GLU A 8 11.647 -1.174 -7.479 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.857 -1.686 -8.638 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.641 -0.543 -7.369 1.00 1.00 H new ATOM 0 HG3 GLU A 8 13.466 0.165 -6.277 1.00 1.00 H new ATOM 106 N HIS A 9 10.884 -0.428 -10.391 1.00 1.00 N ATOM 107 CA HIS A 9 10.441 -0.727 -11.782 1.00 1.00 C ATOM 108 C HIS A 9 10.158 0.583 -12.506 1.00 1.00 C ATOM 109 O HIS A 9 10.196 0.649 -13.722 1.00 1.00 O ATOM 110 CB HIS A 9 9.180 -1.597 -11.759 1.00 1.00 C ATOM 111 CG HIS A 9 8.950 -2.185 -13.125 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.666 -3.275 -13.591 1.00 1.00 N ATOM 113 CD2 HIS A 9 8.092 -1.840 -14.139 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.229 -3.547 -14.835 1.00 1.00 C ATOM 115 NE2 HIS A 9 8.271 -2.702 -15.218 1.00 1.00 N ATOM 0 H HIS A 9 10.219 -0.682 -9.661 1.00 1.00 H new ATOM 0 HA HIS A 9 11.227 -1.272 -12.305 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.288 -2.393 -11.022 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.319 -1.000 -11.459 1.00 1.00 H new ATOM 0 HD2 HIS A 9 7.385 -1.024 -14.105 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.608 -4.351 -15.448 1.00 1.00 H new ATOM 0 HE2 HIS A 9 7.776 -2.690 -16.110 1.00 1.00 H new ATOM 123 N CYS A 10 9.911 1.637 -11.766 1.00 1.00 N ATOM 124 CA CYS A 10 9.670 2.962 -12.402 1.00 1.00 C ATOM 125 C CYS A 10 10.994 3.441 -13.007 1.00 1.00 C ATOM 126 O CYS A 10 11.023 4.033 -14.067 1.00 1.00 O ATOM 127 CB CYS A 10 9.189 3.961 -11.341 1.00 1.00 C ATOM 128 SG CYS A 10 7.821 4.955 -11.993 1.00 1.00 S ATOM 0 H CYS A 10 9.867 1.633 -10.747 1.00 1.00 H new ATOM 0 HA CYS A 10 8.907 2.883 -13.177 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.866 3.427 -10.447 1.00 1.00 H new ATOM 0 HB3 CYS A 10 10.012 4.611 -11.044 1.00 1.00 H new ATOM 133 N SER A 11 12.101 3.150 -12.350 1.00 1.00 N ATOM 134 CA SER A 11 13.432 3.568 -12.891 1.00 1.00 C ATOM 135 C SER A 11 13.712 2.796 -14.184 1.00 1.00 C ATOM 136 O SER A 11 14.342 3.309 -15.094 1.00 1.00 O ATOM 137 CB SER A 11 14.531 3.290 -11.854 1.00 1.00 C ATOM 138 OG SER A 11 14.853 1.904 -11.844 1.00 1.00 O ATOM 0 H SER A 11 12.134 2.643 -11.466 1.00 1.00 H new ATOM 0 HA SER A 11 13.422 4.637 -13.104 1.00 1.00 H new ATOM 0 HB2 SER A 11 15.420 3.876 -12.088 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.196 3.601 -10.865 1.00 1.00 H new ATOM 0 HG SER A 11 14.123 1.402 -11.426 1.00 1.00 H new ATOM 144 N THR A 12 13.235 1.569 -14.262 1.00 1.00 N ATOM 145 CA THR A 12 13.438 0.724 -15.485 1.00 1.00 C ATOM 146 C THR A 12 13.237 1.558 -16.763 1.00 1.00 C ATOM 147 O THR A 12 13.964 1.402 -17.725 1.00 1.00 O ATOM 148 CB THR A 12 12.417 -0.411 -15.469 1.00 1.00 C ATOM 149 OG1 THR A 12 12.579 -1.177 -14.283 1.00 1.00 O ATOM 150 CG2 THR A 12 12.630 -1.313 -16.687 1.00 1.00 C ATOM 0 H THR A 12 12.707 1.114 -13.517 1.00 1.00 H new ATOM 0 HA THR A 12 14.455 0.331 -15.480 1.00 1.00 H new ATOM 0 HB THR A 12 11.412 0.009 -15.500 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.923 -1.905 -14.271 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.900 -2.122 -16.673 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.506 -0.729 -17.599 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.636 -1.732 -16.658 1.00 1.00 H new ATOM 158 N GLN A 13 12.254 2.434 -16.777 1.00 1.00 N ATOM 159 CA GLN A 13 12.005 3.267 -17.994 1.00 1.00 C ATOM 160 C GLN A 13 12.043 4.759 -17.620 1.00 1.00 C ATOM 161 O GLN A 13 11.167 5.522 -17.995 1.00 1.00 O ATOM 162 CB GLN A 13 10.635 2.903 -18.590 1.00 1.00 C ATOM 163 CG GLN A 13 9.533 3.106 -17.541 1.00 1.00 C ATOM 164 CD GLN A 13 8.883 1.761 -17.208 1.00 1.00 C ATOM 165 OE1 GLN A 13 9.427 0.983 -16.450 1.00 1.00 O ATOM 166 NE2 GLN A 13 7.733 1.451 -17.745 1.00 1.00 N ATOM 0 H GLN A 13 11.617 2.605 -15.998 1.00 1.00 H new ATOM 0 HA GLN A 13 12.780 3.072 -18.735 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.434 3.522 -19.464 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.640 1.867 -18.927 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.954 3.551 -16.639 1.00 1.00 H new ATOM 0 HG3 GLN A 13 8.782 3.800 -17.918 1.00 1.00 H new ATOM 0 HE21 GLN A 13 7.275 2.103 -18.382 1.00 1.00 H new ATOM 0 HE22 GLN A 13 7.293 0.557 -17.528 1.00 1.00 H new ATOM 175 N LYS A 14 13.056 5.169 -16.872 1.00 1.00 N ATOM 176 CA LYS A 14 13.191 6.604 -16.438 1.00 1.00 C ATOM 177 C LYS A 14 11.820 7.156 -16.013 1.00 1.00 C ATOM 178 O LYS A 14 11.471 8.291 -16.288 1.00 1.00 O ATOM 179 CB LYS A 14 13.802 7.450 -17.570 1.00 1.00 C ATOM 180 CG LYS A 14 12.922 7.406 -18.826 1.00 1.00 C ATOM 181 CD LYS A 14 13.501 8.340 -19.890 1.00 1.00 C ATOM 182 CE LYS A 14 13.471 9.781 -19.381 1.00 1.00 C ATOM 183 NZ LYS A 14 12.305 10.498 -19.968 1.00 1.00 N ATOM 0 H LYS A 14 13.803 4.558 -16.542 1.00 1.00 H new ATOM 0 HA LYS A 14 13.862 6.656 -15.580 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.915 8.482 -17.237 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.799 7.080 -17.807 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.870 6.387 -19.211 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.903 7.706 -18.580 1.00 1.00 H new ATOM 0 HD2 LYS A 14 14.525 8.048 -20.126 1.00 1.00 H new ATOM 0 HD3 LYS A 14 12.926 8.258 -20.812 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.406 9.791 -18.293 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.396 10.291 -19.650 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 12.288 11.478 -19.619 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 12.385 10.501 -21.005 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 11.426 10.017 -19.690 1.00 1.00 H new ATOM 197 N ALA A 15 11.048 6.338 -15.340 1.00 1.00 N ATOM 198 CA ALA A 15 9.695 6.757 -14.872 1.00 1.00 C ATOM 199 C ALA A 15 9.796 7.324 -13.450 1.00 1.00 C ATOM 200 O ALA A 15 10.607 6.880 -12.653 1.00 1.00 O ATOM 201 CB ALA A 15 8.766 5.537 -14.876 1.00 1.00 C ATOM 0 H ALA A 15 11.305 5.382 -15.093 1.00 1.00 H new ATOM 0 HA ALA A 15 9.296 7.525 -15.535 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.774 5.834 -14.535 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.697 5.135 -15.887 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.165 4.773 -14.209 1.00 1.00 H new ATOM 207 N GLN A 16 8.986 8.306 -13.132 1.00 1.00 N ATOM 208 CA GLN A 16 9.035 8.914 -11.766 1.00 1.00 C ATOM 209 C GLN A 16 7.921 8.325 -10.893 1.00 1.00 C ATOM 210 O GLN A 16 6.746 8.518 -11.156 1.00 1.00 O ATOM 211 CB GLN A 16 8.854 10.434 -11.871 1.00 1.00 C ATOM 212 CG GLN A 16 9.981 11.033 -12.721 1.00 1.00 C ATOM 213 CD GLN A 16 11.321 10.866 -11.997 1.00 1.00 C ATOM 214 OE1 GLN A 16 12.080 9.968 -12.304 1.00 1.00 O ATOM 215 NE2 GLN A 16 11.646 11.697 -11.044 1.00 1.00 N ATOM 0 H GLN A 16 8.293 8.712 -13.761 1.00 1.00 H new ATOM 0 HA GLN A 16 10.001 8.694 -11.312 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.887 10.664 -12.318 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.860 10.880 -10.876 1.00 1.00 H new ATOM 0 HG2 GLN A 16 10.018 10.540 -13.692 1.00 1.00 H new ATOM 0 HG3 GLN A 16 9.787 12.089 -12.907 1.00 1.00 H new ATOM 0 HE21 GLN A 16 11.009 12.451 -10.786 1.00 1.00 H new ATOM 0 HE22 GLN A 16 12.536 11.592 -10.558 1.00 1.00 H new ATOM 224 N ALA A 17 8.290 7.608 -9.856 1.00 1.00 N ATOM 225 CA ALA A 17 7.277 6.997 -8.952 1.00 1.00 C ATOM 226 C ALA A 17 7.064 7.904 -7.733 1.00 1.00 C ATOM 227 O ALA A 17 7.986 8.176 -6.984 1.00 1.00 O ATOM 228 CB ALA A 17 7.764 5.622 -8.492 1.00 1.00 C ATOM 0 H ALA A 17 9.260 7.422 -9.600 1.00 1.00 H new ATOM 0 HA ALA A 17 6.334 6.885 -9.487 1.00 1.00 H new ATOM 0 HB1 ALA A 17 7.022 5.176 -7.830 1.00 1.00 H new ATOM 0 HB2 ALA A 17 7.910 4.979 -9.360 1.00 1.00 H new ATOM 0 HB3 ALA A 17 8.708 5.730 -7.958 1.00 1.00 H new ATOM 234 N LYS A 18 5.855 8.378 -7.537 1.00 1.00 N ATOM 235 CA LYS A 18 5.569 9.271 -6.385 1.00 1.00 C ATOM 236 C LYS A 18 4.868 8.486 -5.266 1.00 1.00 C ATOM 237 O LYS A 18 3.664 8.294 -5.292 1.00 1.00 O ATOM 238 CB LYS A 18 4.676 10.429 -6.847 1.00 1.00 C ATOM 239 CG LYS A 18 4.611 11.501 -5.755 1.00 1.00 C ATOM 240 CD LYS A 18 3.819 12.706 -6.266 1.00 1.00 C ATOM 241 CE LYS A 18 2.321 12.454 -6.082 1.00 1.00 C ATOM 242 NZ LYS A 18 1.543 13.425 -6.903 1.00 1.00 N ATOM 0 H LYS A 18 5.053 8.178 -8.135 1.00 1.00 H new ATOM 0 HA LYS A 18 6.508 9.667 -5.998 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.069 10.859 -7.768 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.674 10.062 -7.069 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.138 11.095 -4.860 1.00 1.00 H new ATOM 0 HG3 LYS A 18 5.618 11.808 -5.472 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.116 13.604 -5.725 1.00 1.00 H new ATOM 0 HD3 LYS A 18 4.042 12.880 -7.319 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.075 11.434 -6.378 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.052 12.555 -5.031 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.526 13.251 -6.775 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.769 14.394 -6.601 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.791 13.308 -7.906 1.00 1.00 H new ATOM 256 N CYS A 19 5.610 8.040 -4.280 1.00 1.00 N ATOM 257 CA CYS A 19 4.999 7.283 -3.146 1.00 1.00 C ATOM 258 C CYS A 19 4.355 8.286 -2.180 1.00 1.00 C ATOM 259 O CYS A 19 5.041 9.004 -1.472 1.00 1.00 O ATOM 260 CB CYS A 19 6.086 6.470 -2.424 1.00 1.00 C ATOM 261 SG CYS A 19 5.566 6.105 -0.727 1.00 1.00 S ATOM 0 H CYS A 19 6.620 8.170 -4.214 1.00 1.00 H new ATOM 0 HA CYS A 19 4.240 6.594 -3.517 1.00 1.00 H new ATOM 0 HB2 CYS A 19 6.275 5.541 -2.963 1.00 1.00 H new ATOM 0 HB3 CYS A 19 7.022 7.028 -2.414 1.00 1.00 H new ATOM 266 N ASP A 20 3.043 8.360 -2.166 1.00 1.00 N ATOM 267 CA ASP A 20 2.354 9.336 -1.265 1.00 1.00 C ATOM 268 C ASP A 20 0.995 8.790 -0.812 1.00 1.00 C ATOM 269 O ASP A 20 0.313 8.104 -1.554 1.00 1.00 O ATOM 270 CB ASP A 20 2.156 10.666 -2.010 1.00 1.00 C ATOM 271 CG ASP A 20 1.184 10.474 -3.184 1.00 1.00 C ATOM 272 OD1 ASP A 20 1.620 9.996 -4.220 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.021 10.809 -3.027 1.00 1.00 O ATOM 0 H ASP A 20 2.423 7.787 -2.739 1.00 1.00 H new ATOM 0 HA ASP A 20 2.973 9.496 -0.382 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.768 11.421 -1.326 1.00 1.00 H new ATOM 0 HB3 ASP A 20 3.115 11.032 -2.378 1.00 1.00 H new ATOM 278 N ASN A 21 0.606 9.097 0.401 1.00 1.00 N ATOM 279 CA ASN A 21 -0.698 8.611 0.940 1.00 1.00 C ATOM 280 C ASN A 21 -0.786 7.088 0.771 1.00 1.00 C ATOM 281 O ASN A 21 -1.824 6.552 0.422 1.00 1.00 O ATOM 282 CB ASN A 21 -1.843 9.293 0.178 1.00 1.00 C ATOM 283 CG ASN A 21 -3.027 9.519 1.122 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.947 8.724 1.161 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.045 10.574 1.889 1.00 1.00 N ATOM 0 H ASN A 21 1.146 9.672 1.048 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.775 8.855 2.000 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.504 10.245 -0.231 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.151 8.675 -0.666 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.830 10.732 2.521 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -2.274 11.241 1.857 1.00 1.00 H new ATOM 292 N ASP A 22 0.299 6.393 1.001 1.00 1.00 N ATOM 293 CA ASP A 22 0.311 4.908 0.840 1.00 1.00 C ATOM 294 C ASP A 22 -0.059 4.558 -0.603 1.00 1.00 C ATOM 295 O ASP A 22 -0.706 3.562 -0.866 1.00 1.00 O ATOM 296 CB ASP A 22 -0.688 4.275 1.820 1.00 1.00 C ATOM 297 CG ASP A 22 -0.335 2.801 2.051 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.635 2.541 2.733 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.054 1.955 1.542 1.00 1.00 O ATOM 0 H ASP A 22 1.188 6.797 1.297 1.00 1.00 H new ATOM 0 HA ASP A 22 1.305 4.518 1.058 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.672 4.814 2.767 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.700 4.357 1.424 1.00 1.00 H new ATOM 304 N LYS A 23 0.341 5.384 -1.548 1.00 1.00 N ATOM 305 CA LYS A 23 0.007 5.115 -2.980 1.00 1.00 C ATOM 306 C LYS A 23 1.158 5.588 -3.877 1.00 1.00 C ATOM 307 O LYS A 23 1.419 6.772 -3.999 1.00 1.00 O ATOM 308 CB LYS A 23 -1.270 5.861 -3.352 1.00 1.00 C ATOM 309 CG LYS A 23 -2.419 4.860 -3.499 1.00 1.00 C ATOM 310 CD LYS A 23 -3.670 5.399 -2.798 1.00 1.00 C ATOM 311 CE LYS A 23 -3.702 4.902 -1.352 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.281 3.526 -1.304 1.00 1.00 N ATOM 0 H LYS A 23 0.884 6.232 -1.384 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.142 4.045 -3.122 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.511 6.597 -2.585 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.127 6.407 -4.285 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.629 4.686 -4.554 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.135 3.900 -3.068 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.670 6.489 -2.819 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.565 5.070 -3.326 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.694 4.897 -0.937 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.297 5.579 -0.738 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.301 3.192 -0.319 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.249 3.543 -1.683 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.697 2.883 -1.876 1.00 1.00 H new ATOM 326 N CYS A 24 1.844 4.662 -4.506 1.00 1.00 N ATOM 327 CA CYS A 24 2.979 5.035 -5.402 1.00 1.00 C ATOM 328 C CYS A 24 2.440 5.390 -6.793 1.00 1.00 C ATOM 329 O CYS A 24 1.633 4.674 -7.359 1.00 1.00 O ATOM 330 CB CYS A 24 3.950 3.856 -5.510 1.00 1.00 C ATOM 331 SG CYS A 24 5.316 4.301 -6.612 1.00 1.00 S ATOM 0 H CYS A 24 1.663 3.661 -4.435 1.00 1.00 H new ATOM 0 HA CYS A 24 3.501 5.898 -4.989 1.00 1.00 H new ATOM 0 HB2 CYS A 24 4.334 3.595 -4.524 1.00 1.00 H new ATOM 0 HB3 CYS A 24 3.431 2.977 -5.893 1.00 1.00 H new ATOM 336 N VAL A 25 2.881 6.498 -7.339 1.00 1.00 N ATOM 337 CA VAL A 25 2.407 6.929 -8.688 1.00 1.00 C ATOM 338 C VAL A 25 3.557 6.787 -9.698 1.00 1.00 C ATOM 339 O VAL A 25 4.310 7.717 -9.932 1.00 1.00 O ATOM 340 CB VAL A 25 1.940 8.391 -8.624 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.184 8.748 -9.906 1.00 1.00 C ATOM 342 CG2 VAL A 25 1.010 8.589 -7.420 1.00 1.00 C ATOM 0 H VAL A 25 3.555 7.126 -6.902 1.00 1.00 H new ATOM 0 HA VAL A 25 1.572 6.303 -9.004 1.00 1.00 H new ATOM 0 HB VAL A 25 2.812 9.037 -8.520 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.854 9.786 -9.857 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.842 8.617 -10.765 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.317 8.096 -10.010 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.682 9.628 -7.380 1.00 1.00 H new ATOM 0 HG22 VAL A 25 0.141 7.938 -7.520 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.545 8.342 -6.503 1.00 1.00 H new ATOM 352 N CYS A 26 3.697 5.622 -10.292 1.00 1.00 N ATOM 353 CA CYS A 26 4.793 5.398 -11.284 1.00 1.00 C ATOM 354 C CYS A 26 4.398 6.023 -12.630 1.00 1.00 C ATOM 355 O CYS A 26 3.459 5.586 -13.276 1.00 1.00 O ATOM 356 CB CYS A 26 5.028 3.891 -11.454 1.00 1.00 C ATOM 357 SG CYS A 26 6.432 3.604 -12.565 1.00 1.00 S ATOM 0 H CYS A 26 3.094 4.815 -10.129 1.00 1.00 H new ATOM 0 HA CYS A 26 5.712 5.865 -10.929 1.00 1.00 H new ATOM 0 HB2 CYS A 26 5.222 3.433 -10.484 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.132 3.418 -11.857 1.00 1.00 H new ATOM 362 N GLU A 27 5.106 7.048 -13.045 1.00 1.00 N ATOM 363 CA GLU A 27 4.788 7.720 -14.341 1.00 1.00 C ATOM 364 C GLU A 27 5.954 7.512 -15.322 1.00 1.00 C ATOM 365 O GLU A 27 6.997 8.125 -15.179 1.00 1.00 O ATOM 366 CB GLU A 27 4.576 9.223 -14.087 1.00 1.00 C ATOM 367 CG GLU A 27 4.485 9.987 -15.418 1.00 1.00 C ATOM 368 CD GLU A 27 3.340 9.429 -16.273 1.00 1.00 C ATOM 369 OE1 GLU A 27 2.196 9.567 -15.869 1.00 1.00 O ATOM 370 OE2 GLU A 27 3.627 8.879 -17.324 1.00 1.00 O ATOM 0 H GLU A 27 5.895 7.448 -12.537 1.00 1.00 H new ATOM 0 HA GLU A 27 3.881 7.294 -14.770 1.00 1.00 H new ATOM 0 HB2 GLU A 27 3.663 9.375 -13.511 1.00 1.00 H new ATOM 0 HB3 GLU A 27 5.399 9.617 -13.491 1.00 1.00 H new ATOM 0 HG2 GLU A 27 4.322 11.048 -15.226 1.00 1.00 H new ATOM 0 HG3 GLU A 27 5.427 9.902 -15.959 1.00 1.00 H new